3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid

C21H22F5NO3 — CID 59781861

IUPAC3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(NCc2ccc3cc(OCCCC(F)(F)C(F)(F)F)ccc3c2)C1
InChIInChI=1S/C21H22F5NO3/c22-20(23,21(24,25)26)6-1-7-30-18-5-4-14-8-13(2-3-15(14)11-18)12-27-17-9-16(10-17)19(28)29/h2-5,8,11,16-17,27H,1,6-7,9-10,12H2,(H,28,29)
InChIKeySGMJXQHDYHUFHL-UHFFFAOYSA-N
MW431.40 g/mol
LogP5.15
Rot. Bonds9

About 3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid

3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid (PubChem CID 59781861) has the molecular formula C21H22F5NO3 and a molecular weight of 431.40 g/mol. Its IUPAC name is 3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid
PubChem CID59781861
Molecular FormulaC21H22F5NO3
Molecular Weight431.40 g/mol
Exact Mass431.15
IUPAC Name3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(NCc2ccc3cc(OCCCC(F)(F)C(F)(F)F)ccc3c2)C1
InChIInChI=1S/C21H22F5NO3/c22-20(23,21(24,25)26)6-1-7-30-18-5-4-14-8-13(2-3-15(14)11-18)12-27-17-9-16(10-17)19(28)29/h2-5,8,11,16-17,27H,1,6-7,9-10,12H2,(H,28,29)
InChIKeySGMJXQHDYHUFHL-UHFFFAOYSA-N
XLogP5.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.40
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid (CID 59781861) is 3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid is O=C(O)C1CC(NCc2ccc3cc(OCCCC(F)(F)C(F)(F)F)ccc3c2)C1.
What is the InChIKey of 3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is SGMJXQHDYHUFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5NO3/c22-20(23,21(24,25)26)6-1-7-30-18-5-4-14-8-13(2-3-15(14)11-18)12-27-17-9-16(10-17)19(28)29/h2-5,8,11,16-17,27H,1,6-7,9-10,12H2,(H,28,29).
What are the key properties of 3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid?
3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 431.40 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4,4,5,5,5-pentafluoropentoxy)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 59781861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).